data_HY4 # _chem_comp.id HY4 _chem_comp.name "(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H31 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-16 _chem_comp.pdbx_modified_date 2014-06-06 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 310.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HY4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4PO3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal HY4 O11 O11 O 0 1 N N N -6.107 -27.130 8.289 -3.714 0.979 1.583 O11 HY4 1 HY4 P13 P13 P 0 1 N N N -4.773 -27.843 8.274 -3.480 0.877 0.125 P13 HY4 2 HY4 C3 C3 C 0 1 N N N -3.313 -26.794 8.185 -4.562 -0.414 -0.575 C3 HY4 3 HY4 C2 C2 C 0 1 N N N -3.544 -25.457 8.822 -6.017 -0.113 -0.210 C2 HY4 4 HY4 C1 C1 C 0 1 N N N -2.192 -24.836 9.223 -6.924 -1.196 -0.797 C1 HY4 5 HY4 O5 O5 O 0 1 N N N -4.486 -28.957 9.461 -1.941 0.492 -0.145 O5 HY4 6 HY4 C6 C6 C 0 1 N N N -5.278 -29.454 10.538 -0.846 1.251 0.372 C6 HY4 7 HY4 C7 C7 C 0 1 N N R -4.376 -29.569 11.786 0.472 0.613 -0.072 C7 HY4 8 HY4 O50 O50 O 0 1 N N N -5.134 -30.280 12.763 0.597 -0.682 0.520 O50 HY4 9 HY4 C33 C33 C 0 1 N N N -4.926 -30.062 14.186 1.345 -1.611 -0.268 C33 HY4 10 HY4 C30 C30 C 0 1 N N N -3.501 -30.251 14.738 1.414 -2.956 0.459 C30 HY4 11 HY4 C31 C31 C 0 1 N N N -3.410 -30.384 16.262 2.214 -3.950 -0.384 C31 HY4 12 HY4 C32 C32 C 0 1 N N N -3.374 -31.811 16.772 2.283 -5.295 0.343 C32 HY4 13 HY4 C8 C8 C 0 1 N N N -3.807 -28.200 12.243 1.641 1.493 0.375 C8 HY4 14 HY4 O9 O9 O 0 1 N N N -2.397 -27.975 11.936 2.863 0.959 -0.138 O9 HY4 15 HY4 C26 C26 C 0 1 N N N -1.371 -28.089 12.968 4.023 1.711 0.224 C26 HY4 16 HY4 C27 C27 C 0 1 N N N -1.427 -27.004 14.073 5.266 1.052 -0.377 C27 HY4 17 HY4 C28 C28 C 0 1 N N N -0.423 -25.868 13.879 6.508 1.857 0.010 C28 HY4 18 HY4 C29 C29 C 0 1 N N N -0.262 -25.436 12.425 7.751 1.198 -0.591 C29 HY4 19 HY4 H2 H2 H 0 1 N N N -2.483 -27.296 8.703 -4.454 -0.429 -1.659 H2 HY4 20 HY4 H3 H3 H 0 1 N N N -3.048 -26.643 7.128 -4.278 -1.385 -0.168 H3 HY4 21 HY4 H4 H4 H 0 1 N N N -4.054 -24.794 8.108 -6.124 -0.098 0.875 H4 HY4 22 HY4 H5 H5 H 0 1 N N N -4.170 -25.581 9.718 -6.300 0.858 -0.617 H5 HY4 23 HY4 H6 H6 H 0 1 N N N -2.363 -23.855 9.690 -7.961 -0.981 -0.538 H6 HY4 24 HY4 H7 H7 H 0 1 N N N -1.682 -25.499 9.938 -6.817 -1.211 -1.882 H7 HY4 25 HY4 H8 H8 H 0 1 N N N -1.566 -24.711 8.327 -6.641 -2.167 -0.391 H8 HY4 26 HY4 H9 H9 H 0 1 N N N -6.108 -28.761 10.741 -0.901 2.272 -0.007 H9 HY4 27 HY4 H10 H10 H 0 1 N N N -5.682 -30.444 10.278 -0.895 1.264 1.461 H10 HY4 28 HY4 H11 H11 H 0 1 N N N -3.515 -30.190 11.500 0.483 0.519 -1.158 H11 HY4 29 HY4 H12 H12 H 0 1 N N N -5.230 -29.028 14.408 0.856 -1.744 -1.233 H12 HY4 30 HY4 H13 H13 H 0 1 N N N -5.583 -30.761 14.725 2.354 -1.228 -0.421 H13 HY4 31 HY4 H14 H14 H 0 1 N N N -3.080 -31.163 14.290 1.902 -2.822 1.424 H14 HY4 32 HY4 H15 H15 H 0 1 N N N -2.899 -29.382 14.435 0.405 -3.338 0.612 H15 HY4 33 HY4 H16 H16 H 0 1 N N N -2.492 -29.877 16.596 1.726 -4.084 -1.349 H16 HY4 34 HY4 H17 H17 H 0 1 N N N -4.286 -29.885 16.702 3.223 -3.568 -0.537 H17 HY4 35 HY4 H18 H18 H 0 1 N N N -3.309 -31.807 17.870 2.772 -5.162 1.308 H18 HY4 36 HY4 H19 H19 H 0 1 N N N -4.290 -32.335 16.461 1.274 -5.678 0.496 H19 HY4 37 HY4 H20 H20 H 0 1 N N N -2.497 -32.327 16.355 2.853 -6.004 -0.258 H20 HY4 38 HY4 H21 H21 H 0 1 N N N -4.392 -27.408 11.752 1.499 2.505 -0.003 H21 HY4 39 HY4 H22 H22 H 0 1 N N N -3.933 -28.127 13.333 1.683 1.515 1.464 H22 HY4 40 HY4 H23 H23 H 0 1 N N N -1.480 -29.072 13.450 3.930 2.728 -0.158 H23 HY4 41 HY4 H24 H24 H 0 1 N N N -0.388 -28.027 12.479 4.115 1.738 1.309 H24 HY4 42 HY4 H25 H25 H 0 1 N N N -2.439 -26.573 14.084 5.358 0.035 0.005 H25 HY4 43 HY4 H26 H26 H 0 1 N N N -1.223 -27.485 15.041 5.174 1.026 -1.463 H26 HY4 44 HY4 H27 H27 H 0 1 N N N 0.556 -26.202 14.253 6.415 2.874 -0.372 H27 HY4 45 HY4 H28 H28 H 0 1 N N N -0.762 -25.000 14.464 6.600 1.884 1.096 H28 HY4 46 HY4 H29 H29 H 0 1 N N N 0.472 -24.619 12.364 8.636 1.771 -0.315 H29 HY4 47 HY4 H30 H30 H 0 1 N N N 0.088 -26.289 11.826 7.843 0.181 -0.209 H30 HY4 48 HY4 H31 H31 H 0 1 N N N -1.231 -25.088 12.037 7.659 1.171 -1.677 H31 HY4 49 HY4 O14 O14 O 0 1 N Y N ? ? ? -3.811 2.290 -0.572 O14 HY4 50 HY4 H1 H1 H 0 1 N Y N ? ? ? -3.679 2.296 -1.530 H1 HY4 51 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HY4 C3 P13 SING N N 1 HY4 C3 C2 SING N N 2 HY4 P13 O11 DOUB N N 3 HY4 P13 O5 SING N N 4 HY4 C2 C1 SING N N 5 HY4 O5 C6 SING N N 6 HY4 C6 C7 SING N N 7 HY4 C7 C8 SING N N 8 HY4 C7 O50 SING N N 9 HY4 O9 C8 SING N N 10 HY4 O9 C26 SING N N 11 HY4 C29 C28 SING N N 12 HY4 O50 C33 SING N N 13 HY4 C26 C27 SING N N 14 HY4 C28 C27 SING N N 15 HY4 C33 C30 SING N N 16 HY4 C30 C31 SING N N 17 HY4 C31 C32 SING N N 18 HY4 C3 H2 SING N N 19 HY4 C3 H3 SING N N 20 HY4 C2 H4 SING N N 21 HY4 C2 H5 SING N N 22 HY4 C1 H6 SING N N 23 HY4 C1 H7 SING N N 24 HY4 C1 H8 SING N N 25 HY4 C6 H9 SING N N 26 HY4 C6 H10 SING N N 27 HY4 C7 H11 SING N N 28 HY4 C33 H12 SING N N 29 HY4 C33 H13 SING N N 30 HY4 C30 H14 SING N N 31 HY4 C30 H15 SING N N 32 HY4 C31 H16 SING N N 33 HY4 C31 H17 SING N N 34 HY4 C32 H18 SING N N 35 HY4 C32 H19 SING N N 36 HY4 C32 H20 SING N N 37 HY4 C8 H21 SING N N 38 HY4 C8 H22 SING N N 39 HY4 C26 H23 SING N N 40 HY4 C26 H24 SING N N 41 HY4 C27 H25 SING N N 42 HY4 C27 H26 SING N N 43 HY4 C28 H27 SING N N 44 HY4 C28 H28 SING N N 45 HY4 C29 H29 SING N N 46 HY4 C29 H30 SING N N 47 HY4 C29 H31 SING N N 48 HY4 P13 O14 SING N N 49 HY4 O14 H1 SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HY4 SMILES ACDLabs 12.01 "O=P(OCC(OCCCC)COCCCC)(O)CCC" HY4 InChI InChI 1.03 "InChI=1S/C14H31O5P/c1-4-7-9-17-12-14(18-10-8-5-2)13-19-20(15,16)11-6-3/h14H,4-13H2,1-3H3,(H,15,16)/t14-/m1/s1" HY4 InChIKey InChI 1.03 WAMWNDWVNQLPHK-CQSZACIVSA-N HY4 SMILES_CANONICAL CACTVS 3.385 "CCCCOC[C@H](CO[P](O)(=O)CCC)OCCCC" HY4 SMILES CACTVS 3.385 "CCCCOC[CH](CO[P](O)(=O)CCC)OCCCC" HY4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCOC[C@H](COP(=O)(CCC)O)OCCCC" HY4 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCOCC(COP(=O)(CCC)O)OCCCC" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier HY4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate" HY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2,3-dibutoxypropoxy]-propyl-phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HY4 "Create component" 2014-04-16 RCSB HY4 "Initial release" 2014-06-11 RCSB #